[(2S)-3-[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate

C32H40O10S — CID 10930146

IUPAC[(2S)-3-[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate
SMILESCOCO[C@H](COS(=O)(=O)c1ccc(C)cc1)C[C@H]1O[C@H](OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C32H40O10S/c1-23-14-16-27(17-15-23)43(34,35)41-21-26(40-22-36-2)18-28-29(33)30(38-19-24-10-6-4-7-11-24)31(32(37-3)42-28)39-20-25-12-8-5-9-13-25/h4-17,26,28-33H,18-22H2,1-3H3/t26-,28+,29+,30-,31+,32-/m0/s1
InChIKeyAFGDRYSJGBGOEA-SRTFTMACSA-N
MW616.73 g/mol
LogP3.98
Rot. Bonds16

About [(2S)-3-[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate

[(2S)-3-[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate (PubChem CID 10930146) has the molecular formula C32H40O10S and a molecular weight of 616.73 g/mol. Its IUPAC name is [(2S)-3-[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(2S)-3-[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate
PubChem CID10930146
Molecular FormulaC32H40O10S
Molecular Weight616.73 g/mol
Exact Mass616.23
IUPAC Name[(2S)-3-[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate
SMILESCOCO[C@H](COS(=O)(=O)c1ccc(C)cc1)C[C@H]1O[C@H](OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C32H40O10S/c1-23-14-16-27(17-15-23)43(34,35)41-21-26(40-22-36-2)18-28-29(33)30(38-19-24-10-6-4-7-11-24)31(32(37-3)42-28)39-20-25-12-8-5-9-13-25/h4-17,26,28-33H,18-22H2,1-3H3/t26-,28+,29+,30-,31+,32-/m0/s1
InChIKeyAFGDRYSJGBGOEA-SRTFTMACSA-N
XLogP3.98
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.73
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2S)-3-[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102185522
[(2S,3S,4S,5R,6R)-2-methoxy-3,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-4-yl] 4-methylbenzenesulfonate
CID 102328749
[(2R,3R,4S,5S,6S)-6-methoxy-4-(4-methylphenyl)sulfonyloxy-3,5-bis(phenylmethoxy)oxan-2-yl]methyl acetate
CID 102328750
(2S,3S,4S,5R,6R)-2-[[(Z)-2-(benzenesulfonyl)ethenyl]sulfanylmethyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102185528
(2S,3S,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-ol
CID 102372231
2-[[(E)-2-(benzenesulfonyl)-3-phenylprop-1-enoxy]methyl]-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 164685539
[(3S)-4-(4-methylphenyl)sulfonyloxy-3-phenylmethoxybutyl] 4-methylbenzenesulfonate
CID 15090137
[(2R,3R,4S,5S,6R)-3-acetyloxy-2-methoxy-6-[(4-methylphenyl)sulfonyloxymethyl]-5-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-4-yl] acetate
CID 10724583
(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-(trityloxymethyl)oxan-3-ol
CID 11734771
[(1S,5S,6S,7R,8R,9R)-8-hydroxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-yl] 4-methylbenzenesulfonate
CID 101371360
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-3,5-diol
CID 10379133
[(2R,3S,4R,5R,6S)-2-methoxy-6-methyl-4-(4-methylphenyl)sulfonyloxy-5-phenylmethoxyoxan-3-yl] acetate
CID 14052139

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate?
The IUPAC name of [(2S)-3-[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate (CID 10930146) is [(2S)-3-[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(2S)-3-[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate?
The canonical SMILES for [(2S)-3-[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate is COCO[C@H](COS(=O)(=O)c1ccc(C)cc1)C[C@H]1O[C@H](OC)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1O.
What is the InChIKey of [(2S)-3-[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate?
The InChIKey is AFGDRYSJGBGOEA-SRTFTMACSA-N. The full InChI is InChI=1S/C32H40O10S/c1-23-14-16-27(17-15-23)43(34,35)41-21-26(40-22-36-2)18-28-29(33)30(38-19-24-10-6-4-7-11-24)31(32(37-3)42-28)39-20-25-12-8-5-9-13-25/h4-17,26,28-33H,18-22H2,1-3H3/t26-,28+,29+,30-,31+,32-/m0/s1.
What are the key properties of [(2S)-3-[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate?
[(2S)-3-[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate has a molecular weight of 616.73 g/mol, XLogP of 3.98, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]-2-(methoxymethoxy)propyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 10930146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).